Langmuir-Schaefer Film Investigation and Density Functional Theory Band Gap Calculations of Calix[n]arene-Para-Aminobenzoic Acid for Drug Nanosensor Application  

作　　者：WONG Yeong Yi F L Supian A Radzwan M Musa N F N Abd Karim 王咏怡

机构地区：[1]Department of Physics,Sultan Idris Education University,Tanjong Malim 35900,Malaysia [2]Department of Chemistry,Sultan Idris Education University,Tanjong Malim 35900,Malaysia

出　　处：《Journal of Wuhan University of Technology(Materials Science)》2024年第5期1311-1318,共8页武汉理工大学学报（材料科学英文版）

基　　金：Funded by the Sultan Idris Education University(UPSI)(No.2020-0256-103-02(FRGS/1/2020/STG07/UPSI/02/2))provided by the Ministry of Higher Education,Malaysia。

摘　　要：Calix[n]arenes was utilized to detect PABA,the primary sunscreen component.This study investigates the interaction of calix[4]arene(C4),calix[6]arene(C6),and PABA using the Langmuir method and first-principle density functional theory(DFT).Using the Langmuir-Schaefer(LS)technique,an ultrathin film composed of calix[n]arenes and their complexes with PABA was deposited on various substrates.Based on the Langmuir study,the PABA molecule was bonded to the lower rims of both C4 and C6 with the host-guest ratio of 1:1.All of the LS films formed were then characterized by ultravioletvisible spectroscopy(UV-Vis),Fourier-transform infrared spectroscopy(FTIR)and carbon,hydrogen,nitrogen,sulfur elemental analyzer(CHNS).The band gap reduction obtained in the DFT study denotes the charge transfer interaction with promising reactivity between the calix[n]arenes and PABA.The sensing of PABA by C4 and C6 is successful based on the formation of bonding between them due to the hosts’effective trapping capacity.The outcomes of this study could be applied to drug delivery systems for future pharmaceutical and medical applications.

关 键 词：calix[n]arenes band gap density functional theory Langmuir-Schaefer PABA sensor 

分 类 号：TQ460.1[化学工程—制药化工] TB383.2[一般工业技术—材料科学与工程]